3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one

C29H44O8 — CID 59659677

IUPAC3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one
SMILESCC(C)(CCCC(O)CCCC(O)CCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O
InChIInChI=1S/C29H44O8/c1-28(2,14-20-16-36-18-24(32)26(20)34)12-6-10-22(30)8-5-9-23(31)11-7-13-29(3,4)15-21-17-37-19-25(33)27(21)35/h16-19,22-23,30-33H,5-15H2,1-4H3
InChIKeyOOUWPAYRPSIOSG-UHFFFAOYSA-N
MW520.66 g/mol
LogP5.07
Rot. Bonds16

About 3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one

3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one (PubChem CID 59659677) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is 3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one
PubChem CID59659677
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one
SMILESCC(C)(CCCC(O)CCCC(O)CCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O
InChIInChI=1S/C29H44O8/c1-28(2,14-20-16-36-18-24(32)26(20)34)12-6-10-22(30)8-5-9-23(31)11-7-13-29(3,4)15-21-17-37-19-25(33)27(21)35/h16-19,22-23,30-33H,5-15H2,1-4H3
InChIKeyOOUWPAYRPSIOSG-UHFFFAOYSA-N
XLogP5.07
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one?
The IUPAC name of 3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one (CID 59659677) is 3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one?
The canonical SMILES for 3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one is CC(C)(CCCC(O)CCCC(O)CCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O.
What is the InChIKey of 3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one?
The InChIKey is OOUWPAYRPSIOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O8/c1-28(2,14-20-16-36-18-24(32)26(20)34)12-6-10-22(30)8-5-9-23(31)11-7-13-29(3,4)15-21-17-37-19-25(33)27(21)35/h16-19,22-23,30-33H,5-15H2,1-4H3.
What are the key properties of 3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one?
3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one has a molecular weight of 520.66 g/mol, XLogP of 5.07, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,10-dihydroxy-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 59659677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).